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Diffusion lammps (master) Graph

lammps/src
master

History Graph

CommitAuthorDetailsCommitted
b5e9e90bb66dAxel Kohlmeyer
white space cleanup 
Jul 10 2017
92395e9bb412Axel Kohlmeyer
disallow MC moves with fix rigid and fix shake active. update examples and add… 
Jul 10 2017
71ddcaf0b607Axel Kohlmeyer
whitespace cleanup 
Jul 7 2017
fe888e462219Axel Kohlmeyer
add support for recomputing normalization factors and finite size correction… 
Jul 7 2017
433937994877Steve Plimpton
patch 6Jul17 
Jul 6 2017
042397120500Axel Kohlmeyer
whitespace cleanup 
Jul 6 2017
4ee7c6f5caa8Axel Kohlmeyer
remove code without effect 
Jul 6 2017
7f63c09667ffAxel Kohlmeyer
correct comment for Fix::ev_setup() 
Jul 6 2017
a5234d7aeaf5Axel Kohlmeyer
fix bug reported by richard berger via https://ci.lammps. 
Jul 6 2017
e493b6a648b2Markus Hoehnerbach
Fix sigcut class variable actually used 
Jul 5 2017
4de9cec1b63bAxel Kohlmeyer
make old_velocities allocation safer while retaining the test for nlocal 
Jul 5 2017
8c3f6947ad48Axel Kohlmeyer
remove unused variables to silence compiler warnings 
Jul 5 2017
894e0c3cf506Axel Kohlmeyer
simplify parsing of optional arguments 
Jul 5 2017
09ad29342555Axel Kohlmeyer
remove dead code 
Jul 5 2017
e625e7917190Axel Kohlmeyer
safer handling of processors w/o local atoms 
Jul 5 2017
f1088a5003ddAxel Kohlmeyer
changes requested by @sjplimp 
Jul 5 2017
6eddc1a2ee77Axel Kohlmeyer
coding style and whitespace cleanup to match LAMMPS style 
Jul 5 2017
1bf1cb150faeMarkus Hoehnerbach
Updated credits 
Jul 5 2017
ea4f16bd79dfSteve Plimpton
additional fix external hooks for calling programs 
Jul 5 2017
9fa4588eb720Abdoreza Ershadinia/GitHub
fixed a typo 
Jul 5 2017
8e279d4ec84eAbdo
Examples moved 
Jul 5 2017
ff761d639a78Markus Hoehnerbach
Sync AIREBO USER-OMP implementation. 
Jul 5 2017
d2f7f4843a7cMarkus Hoehnerbach
AIREBO Fix Credits 
Jul 5 2017
7e42af18bc68Markus Hoehnerbach
Feature: AIREBO parametrize cutoff switching 
Jul 5 2017
74d63c24fd34Markus Hoehnerbach
Fix AIREBO missing derivative in bondorderLJ 
Jul 5 2017
769870cfc957Markus Hoehnerbach
Proper spline coefficient calculation for AIREBO 
Jul 5 2017
d3b8e688c972Abdo
Files Added to MISC 
Jul 5 2017
67d474df2a5dAbdo
deleteing USER-EES 
Jul 5 2017
f670dba3d019Steve Plimpton
3rd variant of Fortran wrapper for DFTB+ calling LAMMPS 
Jul 3 2017
6fc0a94e8783sjplimp/GitHub
Merge pull request #524 from martok/package-meamc 
Jul 3 2017
5c0c8bb4cdbcsjplimp/GitHub
Merge pull request #558 from lammps/intel 
Jul 3 2017
9eeb97b039f7sjplimp/GitHub
Merge pull request #544 from akohlmey/tip4p-triclinic 
Jul 3 2017
2d1941ed9b16Axel Kohlmeyer
make USER-INTEL compilable again with gcc and without OpenMP active 
Jul 3 2017
e634c5a2dec8Steve Plimpton
memory allocation bugfix for USER-INTEL pppm from M Brown 
Jul 3 2017
22f3db472321Axel Kohlmeyer
remove some dead code and prune argument lists accordingly 
Jul 2 2017
a1574fc03d87Axel Kohlmeyer
remove unused variables 
Jul 1 2017
d68fb1cbb82dAxel Kohlmeyer
avoid repeated computation of deltaik and deltajk, calls to pow() 
Jul 1 2017
060e32973ef9Axel Kohlmeyer
another speedup by folding dsij() into meam_force() 
Jul 1 2017
a4a15f24bdc1Axel Kohlmeyer
fold screen() function into getscreen() and avoid some repeated operations 
Jul 1 2017
883b7aaa0efcsjplimp/GitHub
Merge pull request #557 from lammps/create-bonds 
Jun 30 2017
b79044d4f60fsjplimp/GitHub
Merge pull request #554 from jewettaij/master 
Jun 30 2017
711afe5062ffSteve Plimpton
add single options to create_bonds command 
Jun 30 2017
3bf2c602765fsjplimp/GitHub
Merge pull request #553 from Pakketeretet2/USER-MANIFOLD-gaussian-bump 
Jun 30 2017
d5119b2d753asjplimp/GitHub
Merge pull request #550 from stanmoore1/kokkos_leakfix 
Jun 30 2017
b2b621a2e18bsjplimp/GitHub
Merge pull request #547 from akohlmey/collected-bugfixes 
Jun 30 2017
9dad95d10140Axel Kohlmeyer
performance improvement through moving inlinable functions to header file 
Jun 30 2017
55487047006fSebastian Hütter
Move stateless functions to separate module, improve style 
Jun 30 2017
e0939ac79577Sebastian Hütter
Re-Run clang-format 
Jun 30 2017
d5921e9fb9e8Axel Kohlmeyer
consolidate and update error message and read_data documentation for the… 
Jun 29 2017
aa3f4b76905bAxel Kohlmeyer
change the handling of reading "extra XXX per atom", so that the final choice… 
Jun 29 2017
38075455b674Andrew Jewett
new keywords for read_data: extra/X/per/atoms + changes to docs 
Jun 29 2017
fa3063546542Andrew Jewett
Revert "added feature to write_data.cpp to support "extra bonds" (angles… 
Jun 29 2017
0c2f7c74be34Andrew Jewett
added feature to write_data.cpp to support "extra bonds" (angles,dihedrals… 
Jun 28 2017
91bce7ccf95eStefan Paquay
Replaced std::fabs with fabs. 
Jun 28 2017
d0470799ac8bAxel Kohlmeyer
consistently check for all per-atom-type masses being set only when per-atom… 
Jun 28 2017
076990c28a67Stefan Paquay
Updated Gaussian bump so that it has a better taper function. 
Jun 27 2017
9fec8a0470bdStan Moore
Remove clean_copy function from pair_vashishta_kokkos 
Jun 26 2017
b8897765572eStan Moore
Fixing memory leak in Kokkos neighborlist 
Jun 26 2017
8fca667e4b7fSebastian Hütter
Change indexing of remaining variables and locals 
Jun 26 2017
f7077d96726eAxel Kohlmeyer
Merge branch 'collected-bugfixes' of github.com:akohlmey/lammps into collected… 
Jun 26 2017
f89a7266bfefAxel Kohlmeyer
make USER-INTEL compilable again with gcc and without OpenMP active 
Jun 26 2017
1370385c8c9fSteve Plimpton
patch 23Jun17 
Jun 24 2017
c2c6dc14588aAxel Kohlmeyer
remove spurious comment line 
Jun 23 2017
18983c307e96Axel Kohlmeyer
fix qeq/reax/omp bugfix from metin 
Jun 23 2017
05fbf9345518Axel Kohlmeyer
skip deleting internal data before setup has been run 
Jun 23 2017
73b948dcfc97Axel Kohlmeyer
pppm must be fully reinitialized after switching to triclinic box to avoid… 
Jun 23 2017
a714b5774132Axel Kohlmeyer
make neighbor list reset message for minimization more explicit 
Jun 23 2017
c5430b0a2607Axel Kohlmeyer
print info messages when changing qqr2e constant in fully CHARMM compatible… 
Jun 23 2017
f8364342c238Axel Kohlmeyer
port corrected triclinic handling from pppm/tip4p to pppm/tip4p/omp 
Jun 23 2017
488d1b7a79fcAxel Kohlmeyer
correct find_M() function in pppm/tip4p to properly account for ghost atoms not… 
Jun 22 2017
dadd1c8b4d6eSebastian Hütter
Remove neigh_f2c/c2f, related cleanup 
Jun 22 2017
60c3f3d64c58Steve Plimpton
use CHARMM energy conversion factor with new CHARMM pair styles 
Jun 22 2017
7a4a56985986sjplimp/GitHub
Merge pull request #540 from lammps/neighrespa 
Jun 22 2017
4fc3f4f7e563sjplimp/GitHub
Merge pull request #538 from akohlmey/collected-small-changes 
Jun 22 2017
f092da80a959Sebastian Hütter
Fix some shadowing warnings 
Jun 22 2017
b9029ada7785Axel Kohlmeyer
fix bug in incorrect use of O coordinate instead of M coordinate in pppm/tip4p 
Jun 22 2017
0c6a7517511bAxel Kohlmeyer
may check for 1-4 scaling factors in CHARMM dihedral styles only when… 
Jun 22 2017
612b44a8951eAxel Kohlmeyer
enforce using 'special_bonds charmm' for dihedral styles charmm and charmmfsw 
Jun 22 2017
684b7334a56cAxel Kohlmeyer
enforce that CHARMM dihedral styles are run at the same r-RESPA level as pair 
Jun 22 2017
1fc2eb1e3e4bSteve Plimpton
fix issue with rRESPA inner/middle neighbor lists 
Jun 21 2017
7dc380b113d8Steve Plimpton
insure compute pair/property local will use a copy of granular neigh list 
Jun 21 2017
5e165e67822fAxel Kohlmeyer
fix array bounds issue due to typo. spotted by GCC. 
Jun 21 2017
02625b285521Sebastian Hütter
fix typos introduced in original translation: results are correct again 
Jun 21 2017
0cfe8980d4caAxel Kohlmeyer
dead code removal 
Jun 21 2017
2988508cee98Axel Kohlmeyer
correct indexing bug in pair style lj/long/tip4p/long 
Jun 20 2017
15c596153aaaAxel Kohlmeyer
remove dead code 
Jun 20 2017
e13c94ed4f26Axel Kohlmeyer
fix uninitialized variable bug spotted by coverity scan 
Jun 20 2017
812f1a8fabd7Axel Kohlmeyer
remove local variables shadowing global ones in BondsOMP() 
Jun 20 2017
218bc92c82d5Axel Kohlmeyer
make pre-processor defines for using libc's qsort() consistent 
Jun 20 2017
ffa906de6ff6Axel Kohlmeyer
add C++ format identifiers to .h files 
Jun 20 2017
cccf72a21d6aAxel Kohlmeyer
make certain class member list is initialized to NULL before assigned to a… 
Jun 20 2017
87c028ed0237Steve Plimpton
patch 20Jun17 
Jun 20 2017
bb47fa8783d8Sebastian Hütter
Change indexing of all MEAM element arrays 
Jun 20 2017
c79dc53c6aefSebastian Hütter
code improvement, less pointer params 
Jun 20 2017
72a1364d854fAxel Kohlmeyer/GitHub
Merge branch 'master' into package-meamc 
Jun 20 2017
198fe7ecd7adSebastian Hütter
fix storing of invalid memory pointer 
Jun 20 2017
d2610d9e7c0dSteve Plimpton
minor changes to NEB doc pages and examples 
Jun 20 2017
326a8a1289efsjplimp/GitHub
Merge pull request #536 from akohlmey/fix-nvcc-openmp-conflicts 
Jun 20 2017
b5300724bb8bsjplimp/GitHub
Merge pull request #533 from lammps/user-intel 
Jun 20 2017
e129f18e6f19sjplimp/GitHub
Merge pull request #530 from akohlmey/no_static_sort_in_dump 
Jun 20 2017
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